General Information of the Compound
| Compound ID |
CP0518256
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-amino-2-benzamido-3-(4-nitro-2,1,3-benzoxadiazol-7-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-amino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C55H63N13O11
|
||||||||||||||||||
| Molecular Weight |
1082.189
|
||||||||||||||||||
| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1)C(N)c1ccc([N+]([O-])=O)c2nonc12)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C55H63N13O11/c1-3-4-20-38(48(57)69)60-52(73)42-22-13-26-66(42)55(76)43-23-14-27-67(43)54(75)40(28-32-15-7-5-8-16-32)62-51(72)39(29-34-30-58-37-21-12-11-19-35(34)37)61-49(70)31(2)59-53(74)47(63-50(71)33-17-9-6-10-18-33)44(56)36-24-25-41(68(77)78)46-45(36)64-79-65-46/h5-12,15-19,21,24-25,30-31,38-40,42-44,47,58H,3-4,13-14,20,22-23,26-29,56H2,1-2H3,(H2,57,69)(H,59,74)(H,60,73)(H,61,70)(H,62,72)(H,63,71)/t31-,38-,39-,40-,42-,43-,44?,47-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
OKXLSGQKWYPVBD-PFRFMOEZSA-N
|
||||||||||||||||||
| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
|
|---|
Table of Molecular Bioactivities Related to the Compound